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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Oct-2017 | /Toluene TS-4-5-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1796.04305854; Eh | ||||
26-Oct-2017 | /Toluene Phrad | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -231.634469524; Eh | ||||
26-Oct-2017 | /Toluene 5-I_T-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1796.04880792; Eh | ||||
26-Oct-2017 | /Toluene 7-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1103.20076166; Eh | ||||
26-Oct-2017 | /Toluene 6-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1564.40705784; Eh | ||||
26-Oct-2017 | /Other_Phosphines TS-4-5-I_T-PMePh2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2946.80534049; Eh | ||||
26-Oct-2017 | /Other_Phosphines 5-I_T-PPh3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -3522.20736581; Eh | ||||
26-Oct-2017 | /Toluene 5-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1796.04908611; Eh |
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